c c c ################################################### c ## COPYRIGHT (C) 1992 by Jay William Ponder ## c ## All Rights Reserved ## c ################################################### c c ############################################################### c ## ## c ## solute.i -- parameters for continuum solvation models ## c ## ## c ############################################################### c c c rsolv atomic radius of each atom for continuum solvation c asolv atomic surface area solvation parameters c rborn Born radius of each atom for GB/SA solvation c drb solvation derivatives with respect to Born radii c drbp GK polarization derivatives with respect to Born radii c drobc chain rule term for Onufriev-Bashford-Case radii c doffset dielectric offset to continuum solvation atomic radii c p1 single-atom scale factor for analytical Still radii c p2 1-2 interaction scale factor for analytical Still radii c p3 1-3 interaction scale factor for analytical Still radii c p4 nonbonded scale factor for analytical Still radii c p5 soft cutoff parameter for analytical Still radii c gpol polarization self-energy values for each atom c shct overlap scale factors for Hawkins-Cramer-Truhlar radii c aobc alpha values for Onufriev-Bashford-Case radii c bobc beta values for Onufriev-Bashford-Case radii c gobc gamma values for Onufriev-Bashford-Case radii c vsolv atomic volume of each atom for use with ACE c wace "omega" values for atom class pairs for use with ACE c s2ace "sigma^2" values for atom class pairs for use with ACE c uace "mu" values for atom class pairs for use with ACE c solvtyp type of continuum solvation energy model in use c borntyp method to be used for the Born radius computation c c real*8 rsolv,asolv real*8 rborn,drb,drbp real*8 drobc,doffset real*8 p1,p2,p3,p4,p5 real*8 gpol,shct real*8 aobc,bobc,gobc real*8 vsolv,wace real*8 s2ace,uace character*8 solvtyp character*8 borntyp common /solute/ rsolv(maxatm),asolv(maxatm),rborn(maxatm), & drb(maxatm),drbp(maxatm),drobc(maxatm), & doffset,p1,p2,p3,p4,p5,gpol(maxatm),shct(maxatm), & aobc(maxatm),bobc(maxatm),gobc(maxatm), & vsolv(maxatm),wace(maxclass,maxclass), & s2ace(maxclass,maxclass),uace(maxclass,maxclass), & solvtyp,borntyp